CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C4V	¹A₁

Energy calculated at B2PLYP=FULLultrafine/6-311G**

	hartrees
Energy at 0K	-129.523151
Energy at 298.15K
HF Energy	-129.313085
Nuclear repulsion energy	135.934070

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2738	2738	26.75
2	A₁	2725	2725	17.96
3	A₁	2003	2003	18.49
4	A₁	1182	1182	3.89
5	A₁	1018	1018	0.26
6	A₁	818	818	2.17
7	A₁	719	719	0.31
8	A₂	1448	1448	0.00
9	A₂	852	852	0.00
10	B₁	1954	1954	0.00
11	B₁	1041	1041	0.00
12	B₁	763	763	0.00
13	B₁	619	619	0.00
14	B₂	2716	2716	0.00
15	B₂	1689	1689	0.00
16	B₂	809	809	0.00
17	B₂	715	715	0.00
18	B₂	478	478	0.00
19	E	2724	2724	105.73
19	E	2724	2724	105.73
20	E	1959	1959	25.39
20	E	1959	1959	25.39
21	E	1552	1552	90.38
21	E	1552	1552	90.38
22	E	1092	1092	4.11
22	E	1092	1092	4.11
23	E	946	946	15.02
23	E	946	946	15.02
24	E	911	911	19.83
24	E	911	911	19.83
25	E	801	801	0.03
25	E	801	801	0.03
26	E	636	636	17.38
26	E	636	636	17.38
27	E	581	581	2.42
27	E	581	581	2.42

Unscaled Zero Point Vibrational Energy (zpe) 23344.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23344.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULLultrafine/6-311G**

A	B	C
0.23521	0.23521	0.16431

See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULLultrafine/6-311G**

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.978
H2	0.000	0.000	2.155
B3	0.000	1.272	-0.144
B4	1.272	0.000	-0.144
B5	0.000	-1.272	-0.144
B6	-1.272	0.000	-0.144
H7	0.000	2.443	-0.005
H8	2.443	0.000	-0.005
H9	0.000	-2.443	-0.005
H10	-2.443	0.000	-0.005
H11	0.954	0.954	-1.038
H12	0.954	-0.954	-1.038
H13	-0.954	-0.954	-1.038
H14	-0.954	0.954	-1.038

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1776	1.6955	1.6955	1.6955	1.6955	2.6332	2.6332	2.6332	2.6332	2.4257	2.4257	2.4257	2.4257
H2	1.1776		2.6273	2.6273	2.6273	2.6273	3.2611	3.2611	3.2611	3.2611	3.4668	3.4668	3.4668	3.4668
B3	1.6955	2.6273		1.7983	2.5431	1.7983	1.1796	2.7576	3.7172	2.7576	1.3457	2.5812	2.5812	1.3457
B4	1.6955	2.6273	1.7983		1.7983	2.5431	2.7576	1.1796	2.7576	3.7172	1.3457	1.3457	2.5812	2.5812
B5	1.6955	2.6273	2.5431	1.7983		1.7983	3.7172	2.7576	1.1796	2.7576	2.5812	1.3457	1.3457	2.5812
B6	1.6955	2.6273	1.7983	2.5431	1.7983		2.7576	3.7172	2.7576	1.1796	2.5812	2.5812	1.3457	1.3457
H7	2.6332	3.2611	1.1796	2.7576	3.7172	2.7576		3.4549	4.8860	3.4549	2.0482	3.6765	3.6765	2.0482
H8	2.6332	3.2611	2.7576	1.1796	2.7576	3.7172	3.4549		3.4549	4.8860	2.0482	2.0482	3.6765	3.6765
H9	2.6332	3.2611	3.7172	2.7576	1.1796	2.7576	4.8860	3.4549		3.4549	3.6765	2.0482	2.0482	3.6765
H10	2.6332	3.2611	2.7576	3.7172	2.7576	1.1796	3.4549	4.8860	3.4549		3.6765	3.6765	2.0482	2.0482
H11	2.4257	3.4668	1.3457	1.3457	2.5812	2.5812	2.0482	2.0482	3.6765	3.6765		1.9077	2.6979	1.9077
H12	2.4257	3.4668	2.5812	1.3457	1.3457	2.5812	3.6765	2.0482	2.0482	3.6765	1.9077		1.9077	2.6979
H13	2.4257	3.4668	2.5812	2.5812	1.3457	1.3457	3.6765	3.6765	2.0482	2.0482	2.6979	1.9077		1.9077
H14	2.4257	3.4668	1.3457	2.5812	2.5812	1.3457	2.0482	3.6765	3.6765	2.0482	1.9077	2.6979	1.9077

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	57.973	B1	B3	B6	57.973
B1	B3	H7	131.829	B1	B3	H11	105.226
B1	B3	H14	105.226	B1	B4	B3	57.973
B1	B4	B5	57.973	B1	B4	H11	105.226
B1	B4	H12	105.226	B1	B5	B6	57.973
B1	B5	H9	131.829	B1	B5	H12	105.226
B1	B5	H13	105.226	B1	B6	H10	131.829
B1	B6	H13	105.226	B1	B6	H14	105.226
B2	B1	B3	131.411	B2	B1	B4	131.411
B2	B1	B5	131.411	B2	B1	B6	131.411
B3	B1	B4	64.054	B3	B1	B5	97.178
B3	B1	B6	64.054	B3	B4	B5	90.000
B3	B4	H8	134.603	B3	B4	H11	48.076
B3	B4	H12	109.527	B3	B6	B5	90.000
B3	B6	H10	134.603	B3	B6	H13	109.527
B3	B6	H14	48.076	B3	H11	B4	83.848
B3	H14	B6	83.848	B4	B1	B5	64.054
B4	B1	B6	97.178	B4	B3	B6	90.000
B4	B3	H7	134.603	B4	B3	H11	48.076
B4	B3	H14	109.527	B4	B5	B6	90.000
B4	B5	H9	134.603	B4	B5	H12	48.076
B4	B5	H13	109.527	B4	H12	B5	83.848
B5	B1	B6	64.054	B5	B4	H8	134.603
B5	B4	H11	109.527	B5	B4	H12	48.076
B5	B6	H10	134.603	B5	B6	H13	48.076
B5	B6	H14	109.527	B5	H13	B6	83.848
B6	B3	H7	134.603	B6	B3	H11	109.527
B6	B3	H14	48.076	B6	B5	H9	134.603
B6	B5	H12	109.527	B6	B5	H13	48.076
H7	B3	H11	108.221	H7	B3	H14	108.221
H8	B4	H11	108.221	H8	B4	H12	108.221
H9	B5	H12	108.221	H9	B5	H13	108.221
H10	B6	H13	108.221	H10	B6	H14	108.221

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: B2PLYP=FULLultrafine/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for B5H9 (pentaborane9)

using model chemistry: B2PLYP=FULLultrafine/6-311G**

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)